颜力楷

项目：
1. 单分散金属氧簇纳米笼的设计、合成及光催化CO2还原研究，其他课题，2022年
2. Lindqvist型多酸基光敏染料的设计与性能研究，其他课题，2016年
3. 用于p-型染料敏化太阳能电池的多酸基染料理论设计与性能研究，国家自然科学基金项目，2015年
4. 基于介孔二氧化硅的多功能响铃型结构纳米材料合成，省、市、自治区科技项目，2015年
5. 新奇结构钒氧簇合物电子性质的DFT研究，主管部门科技项目，2013年
6. 教育部新世纪优秀人才支持计划项目NCET-10-318，主管部门科技项目，2011年
7. Dawson型多酸化合物手性形成的理论研究，国家自然科学基金项目，2010年
8. 基于纳米材料的潜指纹显现及其潜在信息检测的应用研究，省、市、自治区科技项目，2010年
9. Lindqvist型多金属氧酸盐有机胺衍生物的结构稳定性和形成机理的DFT研究，校内自然科学青年基金，2009年
10. Strandberg型多金属氧酸盐阴离子电子性质的密度泛函理论研究，校内自然科学青年基金，2009年
专著：
1. 量子化学计算方法在多酸化学中的应用，东北师范大学出版社，01-1年
2. 基础量子化学，东北师范大学出版社，01-1年
论文：
1. A single transition metal atom anchored on Nb2C as an electrocatalyst for the nitrogen reduction reaction，NANOSCALE，2023年
2. Mo3C2: Active Electrocatalysts for Spontaneous Nitrogen Reduction Reaction，JOURNAL OF PHYSICAL CHEMISTRY C，2023年
3. Regulating Efficient and Selective Single-atom Catalysts for Electrocatalytic CO2 Reduction，CHEMPHYSCHEM，2023年
4. N-H bond activation catalyzed by an Anderson-type polyoxometalate-based compound: Key role of transition-metal heteroatom，INORGANIC CHEMISTRY，2023年
5. Constructing Oxygen Vacancies via Engineering Heterostructured Fe3C/Fe3O4 Catalysts for Electrochemical Ammonia Synthesis，ANGEWANDTE CHEMIE-INTERNATIONAL EDITION，2023年
6. Tailoring of three-atom metal cluster catalysts for ammonia synthesis，CATALYSTS，2023年
7. Defective Mo2C as a promising electrocatalyst for the nitrogen reduction reaction，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2023年
8. Effect of terminations on the hydrogen evolution reaction mechanism on Ti3C2 MXene，JOURNAL OF MATERIALS CHEMISTRY A，2023年
9. Theoretical insight into electrocatalytic nitrogen fixation on transition-metal decorated melon-based carbon nitride，MOLECULAR CATALYSIS，2023年
10. Efficient reduction of nitrobenzene to aniline by metal-free B-doped graphdiyne，COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS，2022年
11. Two-Dimensional Covalent Heptazine-Based Framework Enables Highly Photocatalytic Performance for Overall Water Splitting，ADVANCED SCIENCE，2022年
12. Activity and selectivity of N2 fixation on B doped g-C9N10: A density functional theory study，JOURNAL OF MATERIALS CHEMISTRY C，2022年
13. Two-dimensional metal organic nanosheet as promising electrocatalysts for carbon dioxide reduction: A computational study，APPLIED SURFACE SCIENCE，2022年
14. Single-atom catalysts on supported silicomolybdic acid for CO2 electroreduction: A DFT prediction，JOURNAL OF MATERIALS CHEMISTRY A，2022年
15. Metal-free C5N2 doped with a boron atom as an efficient electrocatalyst for the nitrogen reduction reaction，NEW JOURNAL OF CHEMISTRY，2022年
16. Metal-free C2N doped with sp2-hybridized B atom as high-efficiency photocatalyst for nitrobenzene reduction reaction: A density functional theory study，MOLECULAR CATALYSIS，2022年
17. The interesting luminescence behavior and rare nonlinear optical properties of the {Ag55Mo6} nanocluster，RSC ADVANCES，2021年
18. Metal-Free Z-Scheme aza-CMP/C2N Heterostructure to Facilitate Photocatalytic CO2 Reduction: A Computational Study，JOURNAL OF PHYSICAL CHEMISTRY C，2021年
19. Mechanistic insight into photocatalytic CO2 reduction by a Z-scheme g-C3N4/TiO2 heterostructure，NEW JOURNAL OF CHEMISTRY，2021年
20. Transition-Metal-Modified Vanadoborate Clusters as Stable and Efficient Photocatalysts for CO2 Reduction，INORGANIC CHEMISTRY，2021年
21. Molecular single iron site catalysts for electrochemical nitrogen fixation under ambient conditions，APPLIED CATALYSIS B-ENVIRONMENTAL，2021年
22. Density functional theory study on a nitrogen-rich carbon nitride material C3N5 as photocatalyst for CO2 reduction to C1 and C2 products，JOURNAL OF COLLOID AND INTERFACE SCIENCE，2021年
23. Carbon nitride derivatives as photocatalysts for the CO2 reduction reaction: computational study，PHYSICAL CHEMISTRY CHEMICAL PHYSICS，2021年
24. Theoretical Mechanistic Study of Metallaphotoredox Catalysis: C-N Cross-Coupling via Ni(II)-Mediated Q-Bond Metathesis，Organic Chemistry Frontiers，2020年
25. Heteroatom-doped C3N as a promising metal-free catalyst for a high-efficiency carbon dioxide reduction reaction，NEW J CHEM，2020年
26. Configuration effect in polyoxometalate-based dyes on the performance of DSSCs: an insight from a theoretical perspective，PHYS CHEM CHEM PHYS，2020年
27. POM-based dyes featuring rigidified bithiophene PI linkers: potential high-efficiency dyes for dye-sensitized solar cells，NEW J CHEM，2020年
28. A comparative computational analysis on the photophysical and charge transport properties of three 5,5-bis(2,2-diphenylvinyl)-biheterocyclic compounds，CHEM PHYS LETT，2020年
29. Ruthenium-based catalysts for water oxidation: the key role of carboxyl groups as proton acceptors，PHYS CHEM CHEM PHYS，2020年
30. A theoretical investigation on promising acceptor groups for POM-based dyes: from electronic structure to photovoltaic conversion efficiency，JOURNAL OF MATERIALS CHEMISTRY C，2020年
31. Nanographene-rhenium complex as efficient catalyst for electrochemical reduction: A computational study，MOLECULAR CATALYSIS，2020年
32. Tricopper-polyoxometalate catalysts for water oxidation:Redox-inertness of copper center，J CATAL，2020年
33. A Calix[4]resorcinarene-Based [Co12] Coordination Cage for Highly Efficient Cycloaddition of CO2 to Epoxides，INORG CHEM，2019年
34. Theoretical insight into the performance of MnII/III-monosubstituted heteropolytungstates as water oxidation catalysts，INORG CHEM，2019年
35. Mechanistic insight into electroreduction of carbon dioxide on FeNx (x = 0-4) embedded graphene，PHYS CHEM CHEM PHYS，2019年
36. Atomic Nb Anchoring on Graphdiyne as a New Potential Electrocatalyst for Nitrogen Fixation: A Computational View，Advanced Theory and Simulations，2019年
37. Lindqvist型多酸螺芴氧杂蒽衍生物电子性质和吸收光谱的理论研究，东北师大学报（自然科学版），2019年
38. A switchable-selectivity multiple-interface Ni-WC hybrid catalyst for efficient nitroarene reduction，J CATAL，2019年
39. Evidence of two-state reactivity in water oxidation catalyzed by polyoxometalate-based complex [Mn3(H2O)3(SbW9O33)2]12-，J CATAL，2019年
40. Two-dimensional pi-conjugated metal bis(dithiolene) nanosheets as promising electrocatalysts for carbon dioxide reduction: a computational study，JOURNAL OF MATERIALS CHEMISTRY A，2019年
41. How do transition-metal-substituted POMs modify the photoanode of dye-sensitized solar cells ? A DFT study，INORGANIC CHEMISTRY FRONTIERS，2019年
42. DFT characterization on the effect of redox-inactive cation Ca2+ on water oxidation by coII-based cuboidal catalyst，Computational and Theoretical Chemistry，2019年
43. Theoretical screening of promising donor and pi-linker groups for POM-based Zn–porphyrin dyes in dye-sensitized solar cells，PHYS CHEM CHEM PHYS，2019年
44. Electrochemical reduction of carbon dioxide on the two-dimensional M3(Hexaiminotriphenylene)2 sheet: A computational study，APPL SURF SCI，2019年
45. Hydroxyl decorated g-C3N4 nanoparticles with narrowed bandgap for high efficient photocatalyst design，APPL CATAL B-ENVIRON，2019年
46. A highly efficient Z-scheme B-doped g-C3N4/SnS2 photocatalyst for CO2 reduction reaction: a computational study，JOURNAL OF MATERIALS CHEMISTRY A，2018年
47. The effect of dyes with different Pi-linkers on the overall performance of p-DSSCs: Lessons from theory，J PHYS CHEM A，2018年
48. Exploration on Charge Transfer and Absorption Spectra of Spiro[fluorene-9,90-xanthene]-based Polyoxometalate Hybrids Toward High Performance Dye-sensitized Solar Cell，CHEM J CHINESE U，2018年
49. Orthogonal reactivity of Ni(I)/Pd(0) dual catalysts for Ullmann C-C cross-coupling: theoretical insight，CHEM COMMUN，2018年
50. Theoretical studies on the chiral polyoxoanions [P2Mo18O62]6- and [PMo9O31(OH2)3]3- with histidine: chiral inversion and chiral induction，INORGANIC CHEMISTRY FRONTIERS，2018年
51. IrIII/NiII-Metallaphotoredox catalysis; the oxidation state modulation mechanism versus the radical mechanism，CHEM COMMUN，2018年
52. Highly efficient hydrogen evolution triggered by a multi-interfacial Ni/WC hybrid electrocatalyst， ENERGY & ENVIRONMENTAL SCIENCE，2018年
53. The electronic and optical properties of carbon nitride derivatives: A first principles study，APPL SURF SCI，2018年
54. DFT study on sulfur-doped g-C3N4 nanosheets as a photocatalyst for CO2 reduction reaction，J PHYS CHEM C，2018年
55. First-principles calculation of geometric, electronic structures and optical properties of Lindqvist-type polyoxometalates functionalized carbon nitride，COMP MATER SCI，2018年
56. Theoretical insights into the catalytic mechanism for the oxygen reduction reaction on M3(hexaiminotriphenylene)2 (M = Ni, Cu)，PHYS CHEM CHEM PHYS，2018年
57. Synergistic mechanistic study of nickel(0)/Lewis acid catalyzed cyanoesterification: Effect of Lewis acid，ORGANOMETALLICS，2017年
58. Theoretical studies on Lindqvist polyoxometalates [M6O19] n- (M = Mo, W, n=2; M = V, Nb, Ta, n=8) and derivatives: Electronic structures, stability and bonding，J THEOR COMPUT CHEM，2017年
59. Thermally Activated Delayed Fluorescence in CuI Complexes Originating from Restricted Molecular Vibrations，CHEM-EUR J，2017年
60. A hexanuclear cobalt metal-organic framework for efficient CO2 reduction under visible light，JOURNAL OF MATERIALS CHEMISTRY A，2017年
61. Effect of polyoxometalate in organic-inorganic hybrids on charge transfer and absorption spectra towards sensitizers，DYES PIGMENTS，2017年
62. Conductive metal adatoms adsorbed on grapheme nanoribbons: a first-principles study of electronic structures, magnetization and transport properties，JOURNAL OF MATERIALS CHEMISTRY C，2017年
63. Highly efficient hydrogen evolution from seawater by a low-cost and stable CoMoP@C electrocatalyst superior to Pt/C， ENERGY & ENVIRONMENTAL SCIENCE，2017年
64. Theoretical design and study on hexamolybdate-based organic-inorganic hybrids with double D-pi-A chains for high performance p-type dye-sensitized solar cells (DSSCs)，DYES PIGMENTS，2017年
65. N-Carbon coated P-W2C composite as efficient electrocatalyst for hydrogen evolution reactions over the whole pH range，JOURNAL OF MATERIALS CHEMISTRY A，2017年
66. Mechanistic Investigation into Olefin Epoxidation with H2O2 Catalyzed by Aqua-Coordinated Sandwich-Type Polyoxometalates: Role of the Noble Metal and Active Oxygen Position，CHEMISTRYOPEN，2016年
67. The transport properties of silicon and carbon nanotubes at the atomic scale: a first-principles study，PHYS CHEM CHEM PHYS，2016年
68. Two-State Reactivity Mechanism of Benzene C−C Activation by Trinuclear Titanium Hydride，J AM CHEM SOC，2016年
69. Theoretical studies on oxidation-switchable second-order nonlinear optical responses of metallosalen-Keggin polyoxometalate derivatives，RSC ADVANCES，2016年
70. Theoretical design of organic-inorganic hybrids based on hexamolybdate toward high performance dye-sensitized solar cells，MOL SIMULAT，2016年
71. Structure and Frontier Molecular Orbital (FMO) energies of a-Keggin-type polyoxometalate [PW12O40]3-: A systematical study with different functionals of density functional theory，Computational and Theoretical Chemistry，2016年
72. A theoretical design and investigation on Zn-porphyrinpolyoxometalate hybrids with different pi-linkers for searching high performance sensitizers of p-type dye-sensitized solar cells，DYES PIGMENTS，2016年
73. 染料敏化太阳能电池中过渡金属取代的 Keggin 型磷钨酸盐染料性能的理论研究，CHEM J CHINESE U，2016年
74. TDDFT studies on the chiroptical properties of a chiral inorganic polythioanion Mobius strip，INORGANIC CHEMISTRY FRONTIERS，2016年
75. Exploration of charge transfer and absorption spectra of porphyrin-polyoxometalate hybrids to search for high performance sensitizers，RSC ADVANCES，2015年
76. Anion-specific aggregation induced phosphorescence emission (AIPE) in an ionic iridium complex in aqueous media，CHEM COMMUN，2015年
77. Computational modeling of self-trapped electrons in rutile TiO2，PHYS CHEM CHEM PHYS，2015年
78. Theoretical investigation of armchair silicene nanoribbons with application in stretchable electronics，JOURNAL OF MATERIALS CHEMISTRY C，2015年
79. New AIE-active dinuclear Ir(III) complexes with reversible piezochromic phosphorescence behaviour，CHEM COMMUN，2015年
80. Exploring the influence of electron donating/withdrawing groups on hexamolybdate-based derivatives for efficient p-type dye-sensitized solar cells (DSSCs)，RSC ADVANCES，2015年
81. DFT characterization on the mechanism of sulfoxidation with H2O2 catalyzed by tetranuclear peroxotungstates [XO4{WO(O2）2}4] n- (X = SiIV, PV, SVI, AsV, and SeVI)，DALTON T，2015年
82. Theoretical studies on tricarbonyl metal derivatives of Lindqvist-type polyoxometalate complexes: electronic structures and nonlinear optical properties，INORGANIC CHEMISTRY FRONTIERS，2015年
83. Exploring the electronic properties and cation complexation of polyoxoaurates [AuIII4X4Om]n- (X = SiIV, PV, GeIV, AsV, and SeIV) using quantum chemical calculations，PHYS CHEM CHEM PHYS，2015年
84. Theoretical exploration to the cation effect on the second-order nonlinear optical properties of Strandberg-type polyoxometalates，J THEOR COMPUT CHEM，2015年
85. Theoretical studies on POM-based organic-inorganic hybrids containing double D-A1-π-A2 chains for high performance p-type dye-sensitized solar cells (DSSCs)，PHYS CHEM CHEM PHYS，2015年
86. Rational synthesis, structural characterization and theoretical exploration on third-order nonlinear optical properties of isolated Agn (n=5, 8, 12) alkynyl clusters，DYES PIGMENTS，2015年
87. Redox and acidic properties of chalcogenidosubstituted mixed-metal polyoxoanions: a DFT study of a-[PW11O39ME]4− (M = Nb, Ta; E = O, S, Se)，INORGANIC CHEMISTRY FRONTIERS，2015年
88. Theoretical Studies on Metalloporphyrin-Polyoxometalates Hybrid Complexes for Dye-Sensitized Solar Cells，J PHYS CHEM C，2014年
89. Ag(I)-mediated formation of a 2D cyano-bridged multinuclear silver(I) alkynyl network coupled with the C–C bond cleavage of acetonitrile，CRYSTENGCOMM，2014年
90. Facile assembly of 1D multinuclear Agn (n = 11, 11, 12) alkynyl chains with CF3COO- /CH3COO- as the auxiliary ligand，RSC ADVANCES，2014年
91. An ultrastable {Ag55Mo6} nanocluster with a Ag-centered multishell structure，CHEM COMMUN，2014年
92. Migration of Holstein Polarons in Anatase TiO2，J CHEM THEORY COMPUT，2014年
93. Unexpected 1D self-assembly of carbonate-templated sandwich-like macrocycle-based Ag20S10 luminescent nanoclusters，CRYSTENGCOMM，2014年
94. Bonding interactions between sulfur dioxide (SO2) and mono-ruthenium(II)-substituted Keggin-type polyoxometalates: electronic structures of ruthenium–SO2 adducts，PHYS CHEM CHEM PHYS，2014年
95. Assembly of Keggin-/Dawson-type Polyoxotungstate Clusters with Diﬀerent Metal Units and SeO32− Heteroanion Templates，CRYST GROWTH DES，2014年
96. Theoretical exploration on switchable NLO response induced by photochromic properties of covalently connected unsymmetrical spiropyran-polyoxometalate complex，DYES PIGMENTS，2014年
97. Self-assembly of an all-thiol-stabilized {Ag28S23} high-nuclearity luminescent nanocluster with a "crab-like" shape，DALTON T，2014年
98. A novel organic-inorganic hybrid constructed from the Nyman-type dititanoniobate [Ti2Nb8O28]8-and copper-organic cations，DALTON T，2014年
99. New ionic dinuclear Ir(III) Schiff base complexes with aggregation-induced phosphorescent emission (AIPE)，CHEM COMMUN，2014年
100. Switchable NLO response induced by rotation of metallacarboranes [NiIII/IV(C2B9H11)2]-/0 and C-,B-functionalized derivatives，DALTON T，2014年
101. Theoretical design of organoimido-substituted hexamolybdates with different electron donors for dye-sensitized solar cells，DYES PIGMENTS，2014年
102. A Comparative DFT Study on the Mechanism of Olefin Epoxidation Catalyzed by Substituted Binuclear Peroxotungstates ([SeO4WO(O2)2MO(O2)2]n- (M=TiIV, VV, TaV, MoVI, WVI, TcVII, and ReVII))，INT J QUANTUM CHEM，2014年
103. Prediction of second-order nonlinear optical properties of Wells–Dawson polyoxometalate derivatives [X–C(CH2O)3P2M'3M15O59]6-(X = NO2, NH2, and CH3,M' = V and Nb, M = W and Mo），INORGANIC CHEMISTRY FRONTIERS，2014年
104. Theoretical exploration to second-order nonlinear optical properties of new hybrid complexes via coordination interaction between (metallo)porphyrin and [MSiW11O39]3− (M = NbV or VV) polyoxometalates，J MOL GRAPH MODEL，2013年
105. 氨基酸修饰的手性多酸的电子结构和光学活性的理论研究，CHEM J CHINESE U，2013年
106. Theoretical Exploration of Photoisomerization-Switchable Second-Order Nonlinear Optical Responses of Two-Dimendional Λ- and W‑Shaped Polyoxometalate Derivatives of Dithienylperfluorocyclopentene，J PHYS CHEM A，2013年
107. An unprecedented (3,4,24)-connected heteropolyoxozincate organic framework as heterogeneous crystalline Lewis acid catalyst for biodiesel production，SCIENTIFIC REPORTS ，2013年
108. 超碱金属复合物Al7X0/-( X = F,Cl,Br,I) 的结构及非线性光学性质的理论研究，CHEM J CHINESE U，2013年
109. Theoretical studies on organoimido -substituted hexamolybdates dyes for dye-sensitized solar cells (DSSC)，DYES PIGMENTS，2013年
110. TDDFT studies on electronic structures, chiroptical properties and solvent effect on the CD spectra of diphosphonate-functionalized polyoxomolybdates，J MOL GRAPH MODEL，2013年
111. DFT characterization on the mechanism of water splitting catalyzed by single-Ru-substituted polyoxometalates，DALTON T，2013年
112. Theoretical insights into [PMo12O40]3- grafted on single-walled carbon nanotubes，PHYS CHEM CHEM PHYS，2013年
113. TDDFT Studies on the Determination of the Absolute Configurations and Chiroptical Properties of Strandberg-Type Polyoxometalates，J PHYS CHEM A，2013年
114. Theoretical investigation of second-order nonlinear optical response by linking hexamolybdate with graphene in the donor–acceptor (D–A) framework，MOL SIMULAT，2013年
115. 碱金属阳离子M+的引入及质子化对[V12O32]4-二阶非线性光学性质影响的密度泛函理论研究，CHEM J CHINESE U，2013年
116. Chiral polyoxometalate-based materials: From design syntheses to functional applications，COORDIN CHEM REV，2013年
117. Theoretical study on the rectifying performance of organoimido derivatives of hexamolybdates，CHEMPHYSCHEM，2013年
118. Control of interpenetration in S-containing metal–organic frameworks for selective separation of transition metal ions，CHEM COMMUN，2013年
119. Theoretical exploration to the substituting effect on second-order nonlinear optical properties for lacunary γ-Keggin polyoxometalates，CHEM PHYS LETT，2013年
120. Theoretical Studies on the Photoisomerization-Switchable Second-Order Nonlinear Optical Responses of DTE-Linked Polyoxometalate Derivatives，J MOL GRAPH MODEL，2013年
121. A Rational Design for Dye Sensitizer: Density Functional Theory Study on the Electronic Absorption Spectra of Organoimido- Substituted Hexamolybdates，J PHYS CHEM C，2013年
122. Building Blocks and Formation Thermodynamics of α-Keggin-Type [PW12O40]3- Anion，Computational and Theoretical Chemistry，2012年
123. The self-assembly mechanism of the Lindqvist anion [W6O19]2− in aqueous solution: a density functional theory study，DALTON T，2012年
124. TDDFT studies on chiral organophosphonate substituted divacant Keggin-type polyoxotungstate: diplex multistep-redox-triggered chiroptical and NLO switch，DALTON T，2012年
125. First principle investigation of transport properties of Lindqvist derivatives based molecular junction，J MOL GRAPH MODEL，2012年
126. Lindqvist 型[M6-nMonO19]p-阴离子( M = W,Nb,Ta)电子性质的密度泛函理论研究，CHEM J CHINESE U，2012年
127. Lindqvist型钼酸盐修饰的碳纳米管二阶非线性光学性质的理论研究，CHEM J CHINESE U，2012年
128. TDDFT studies on the structures and ECD spectra of chiral bisarylimidos bearing different lengths of o-alkoxy chain-substituted polyoxomolybdates，J MOL GRAPH MODEL，2012年
129. Influence of the central atom on the electronic properties of Lindqvist polyoxometalates，Computational and Theoretical Chemistry，2012年
130. A DFT study on the second-order nonlinear optical properties of the plenary mixed-metal polyoxometalate，MOL SIMULAT，2012年
131. TDDFT Studies on the Electronic Structures and Chiroptical Properties of Mono-Tin-Substituted Wells–Dawson Polyoxotungstates，J PHYS CHEM A，2012年
132. Assembly of a luminescent core–shell nanocluster featuring a Ag34S26 shell and a W6O216- polyoxoanion core，CHEM COMMUN，2012年
133. Theoretical investigation on electronic structure and second-order nonlinear optical properties of novel hexamolybdate-organoimido-(car)borane hybrid，PHYS CHEM CHEM PHYS，2012年
134. Electronic properties and stabilities of methoxy-substituted Lindqvist polyoxometalates [Nb2W4O19CH3] 3-by DFT，CHINESE SCI BULL，2012年
135. The origin of the unusual broad and intense visible absorption of tetrathiafulvalene-annulated zinc porphyrazine: A density functional theory study，J MOL GRAPH MODEL，2012年
136. The structure–property relationship of chiral 1,1'-binaphthyl-based polyoxometalates: TDDFT studies on the static first hyperpolarizabilities and the ECD spectra，J MOL GRAPH MODEL，2012年
137. Theoretical investigation of structural and electronic propertyies of [PW12O40]3- on graphene layer，DALTON T，2012年
138. Quantum chemical investigation on the structure and first hyperpolarizability for Nsubstituted [n]cyclacene，J PHYS ORG CHEM，2012年
139. 二缺位γ-Keggin型多金属氧酸盐电子性质的密度泛函理论研究，CHEM J CHINESE U，2011年
140. Quantum chemical studies of Lindqvist-type polyoxometalates containing late 3d transition metals ([(py)MIIW5O18]4-(M = Fe,Co,Ni)): MII–N bonding and second-order nonlinear optical properties，THEOR CHEM ACC，2011年
141. DFT studies on the electronic properties of organometallic-polyoxomolybdate anions [CpnMo6O19-n](2-n)- (n=1or2): Revealing bonding features of Cp*–Mo，Computational and Theoretical Chemistry，2011年
142. A series of POM-based entangled frameworks with the rigid ligand 1,4-bis (1-imidazolyl)benzene and different isomers of octamolybdate，J SOLID STATE CHEM，2011年
143. Step-wise synthesis of inorganic-organic hybrid based on γ-octamolybdate-based tectons，DALTON T，2011年
144. Bonding Interactions between Nitrous Oxide (N2O) and Mono-Ruthenium Substituted Keggin-Type Polyoxometalates: Electronic Structures of Ruthenium/N2O Adducts，EUR J INORG CHEM，2011年
145. Quantum chemical characterization of the generation of high-valent oxoruthenium species of Keggin type polyoxometalates: electronic structure and bonding features，DALTON T，2011年
146. Secondary Ligand-Directed Assembly of ZnII and CdII Coordination Architectures: From 1D to 3D Compounds Based on Pyridine Carboxylate Ligands，J MOL STRUCT，2010年
147. Inorganic-organic hybrid compounds based on the co-existence of different isomers or forms of polymolybdate，CRYSTENGCOMM，2010年
148. Prediction of second-order optical nonlinearity of porphyrin-metal-polyoxometalate sandwich compounds，DALTON T，2010年
149. A theoretical study on the efficient reversible redox-based switching of the second-order polarizabilities of two-dimensional nonlinear optical-active donor–acceptor phenanthroline-hexamolybdate，J MOL GRAPH MODEL，2010年
150. Quantum Chemical Design for Enhanced Second-Order NLO Response of Terpyridine-Substituted Hexamolybdates，EUR J INORG CHEM，2010年
151. Theoretical investigation of electronic properties and redox properties for purely inorganic and aryloxide substituted Ti-containing POM derivatives，MOL PHYS，2010年
152. Length-Dependent Direction-Tunable Charge-Transfer Behavior of Second-Order Optical Nonlinearity in Keggin-Type Organosilicone Derivative [PW11O39(RSi)2O]3-: A TDDFT Study，J CLUST SCI，2010年
153. Aspects of the Nonlinear Optical Properties as a Guide to Protonation Sites: A Theoretical Study upon α-Keggin [SiW12O40]4- and [SiV3W9O40]7-，CHEM LETT，2010年
154. Prediction of robustly large molecular second-order nonlinear optical properties of terpyridine-substituted hexamolybdates: Structural modelling towards a rational entry to NLO materials，J MOL GRAPH MODEL，2010年
155. Electronic Properties of Unprecedented Bridging Organoimido-Substituted Hexamolybdate: New Insights from Density Functional Theory Study，J PHYS CHEM B，2010年
156. Theoretical study on the tetranuclear endohedral vanadyl carboxylates with guest-switchable redox properties and large polarizability，DALTON T，2010年
157. Tuning Second-Order Non-linear (NLO) Optical Response of Organoimido-Substituted Hexamolybdates through Halogens: Quantum Design of Novel Organic-Inorganic Hybrid NLO Materials，AUST J CHEM，2010年
158. Theoretical study on nonlinear optical properties of metalloporphyrin using elongation method，THEOR CHEM ACC，2010年
159. The Influence of M…M Attraction on Nonlinear Optical Properties of (XMPH3)2 (X = F, Cl; and M = Au, Ag and Cu): A Theoretical Study，INT J QUANTUM CHEM，2010年
160. Construction of a series of 0D, 2D and 3D inorganic–organic hybrid coordination polymers based on octamolybdate and 2-(2-pyridyl)imidazole and its derivative，INORG CHIM ACTA，2010年
161. Theoretical study of the impact factor on redox property and second-order nonlinear response for organoimido derivatives of [Mo6O19]2-: Electron donors with magnitude of conjugated groups or length of conjugated chain，J MOL STRUC-THEOCHEM，2010年
162. A Quantum Mechanical Study of the Second-Order Nonlinear Optical Properties of Aryldiazenido-Substituted Hexamolybdates: A Surprising Charge Transfer，EUR J INORG CHEM，2009年
163. Syntheses and Characterization of Two Coordination Polymers Constructed by the Ligand 3,5-Bis(pyridin-4-ylmethoxy)benzoic Acid，Z ANORG ALLG CHEM，2009年
164. Second-Order Nonlinear Optical Properties of Transition-Metal-Trisubstituted Polyoxometalate-Diphosphate Complexes: A Donor-Conjugated Bridge-Acceptor Paradigm for Totally Inorganic Nonlinear Optical Materials，J PHYS CHEM C，2009年
165. A novel luminescent 3D metal–organic framework possessing 4-fold interpenetrating (3,4)-connected net，INORG CHEM COMMUN，2009年
166. Syntheses and characterizations of five coordination polymers constructed by 3,5-bis(pyridin-3-ylmethoxy)benzoic acid ligand，POLYHEDRON，2009年
167. Three novel 3D (3,8)-connected metal-organic frameworks constructed from flexible-rigid mixed ligands，CRYSTENGCOMM，2009年
168. Theoretical studies on nitrido ruthenium (VI) porphyrin and high valent ruthenium nitrido derivatives of Keggin typical polyoxometalate ([PW11O39(RuVIN)]4): electronic structures and bonding features，DALTON T，2009年
169. Two new octamolybdate-based metal–organic polymers: Structures, semiconducting and photoluminescent properties，J MOL STRUCT，2009年
170. Redox-Switchable Second-Order Nonlinear Optical Responses of Push-Pull Monotetrathiafulvalene-Metalloporphyrins，INORG CHEM，2009年
171. A Quantum Chemical Study of the Structure, Bonding Characteristics and Nonlinear Optical Properties of Aryloxido and Salicylaldehydo Derivatives of [XW5O18]3(X = Zr or Ti)，EUR J INORG CHEM，2009年
172. Nucleation Mechanisms of Molecular Oxides: A Study of the Assembly–Dissassembly of [W6O19]2- by Theory and Mass Spectrometry，ANGEW CHEM INT EDIT，2009年
173. Prediction of Remarkably Large Second-Order Nonlinear Optical Properties of Organoimido-Substituted Hexamolybdates，J PHYS CHEM A，2009年
174. The comparative investigation on redox property and second-order nonlinear response of Keggin-type α-[PM12O39NPh]3-(M = W and Mo) and Mo6NPh，CHINESE SCI BULL，2009年
175. Quantum Chemical Studies on High-Valent Metal Nitrido Derivatives of Keggin-Type Polyoxometalates ([PW11O39(MVIN)]4- (M = Ru, Os, Re)): M-VI-N Bonding and Electronic Structures，INORG CHEM，2009年
176. Density functional study of magnetic exchange of dinuclear manganese complexes with the heteropolymolyanion: [MnII2(Xn+Mo9O33)2]2(n-10)- (X = PV, AsV, SeVI)，SCI CHINA SER B，2008年
177. Theoretical study on the considerable second-order nonlinear optical properties of naphthylimido-substituted hexamolybdates，J PHYS CHEM A，2008年
178. Reversible redox-switchable second-order optical nonlinearity in polyoxometalate: A quantum chemical study of [PW11O39(ReN)]n- (n=3-7)，INORG CHEM，2008年
179. On the Origin of Alternating Bond Distortions and the Emergence of Chirality in Polyoxometalate Anions，J AM CHEM SOC，2008年
180. Cooperative enhancement of two-photon absorption cross sections in three-branched oligofluorene with boron center，J MOL STRUC-THEOCHEM，2008年
181. Electronic structures of 4d transition metal monoxides by density functional theory，THEOR CHEM ACC，2007年
182. Electronic structures of 5d transition metal monoxides by density functional theory，THEOR CHEM ACC，2007年
183. A DFT Study on the Electronic and Redox Properties of [PW11O39(ReN)]n-(n = 3, 4, 5) and [PW11O39(OsN)]2-，EUR J INORG CHEM，2006年
184. Theoretical study on the electronic spectrum and the origin of remarkably large third-order nonlinear optical properties of organoimide derivatives of hexamolybdates，J PHYS CHEM B，2006年
185. How do the different defect structures and element substitutions affect the nonlinear optical properties of lacunary Keggin polyoxometalates? A DFT study，EUR J INORG CHEM，2006年
186. Prediction of second-order optical nonlinearity of trisorganotin-substituted β-Keggin polyoxotungstate，INORG CHEM，2006年
187. Density functional study of protonation sites of α-Keggin isopolyanions，INT J QUANTUM CHEM，2006年
188. Synthesis, crystal structure and quantum study of organoammonium polyoxomolybdate with one-dimension chain containing face-shared molybdenum-oxygen octahedra，INORG CHIM ACTA，2006年
189. 水杨醛缩乙二胺双席夫碱及其Ni (II)配合物的电子结构和非线性光学性质的INDO/CI研究，CHEM J CHINESE U，2006年
190. Theoretical studies on electronic spectra and second-order nonlinear optical properties of glucosyl substituted barbituric acid derivatives，CHINESE J CHEM，2006年
191. Density Functional Theory Study on the First Hyperpolarizabilities of Organoimido Derivatives of Hexamolybdates，J PHYS CHEM B，2005年
192. Electronic Properties of Strandberg Anions:A DFT study of [X2Mo5O23](n-), (X = P-V, S-VI, As-V, Se-VI), and [(RP)(2)Mo5O21](4-) (R = H, CH3, C2H5)，INT J QUANTUM CHEM，2005年
193. Theoretical investigation of electronic structure and spectroscopic properties of functionalized bis-silicon-bridged stilbene homologue，SYNTHETIC MET，2005年
194. SARS冠状病毒E蛋白的结构研究及功能预测，CHEM J CHINESE U，2005年
195. Luminescent compounds diphenylboron analogs of Alq(3) and its methyl substituents: A theoretical investigation of their electronic and spectroscopic properties，INT J QUANTUM CHEM，2005年
196. Theoretical interpretation of different nanotube morphologies among Group III (B, Al, Ga) nitrides，CHEM PHYS LETT，2005年
197. Electronic Properties and Stability of DititaniumⅣ Substituted α-Keggin Polyoxotungstate with Heteroatom Phosphorus by DFT，INORG CHEM，2005年
198. Why Does Disubstituted Hexamolybdate with Arylimido Prefer to Form an Orthogonal Derivative?Analysis of Stability,Bonding Character,and Electronic Properties on Molybdate Derivatives by Density Functional Theory (DFT) Study，J PHYS CHEM B，2004年
199. Keggin型杂多阴离子α－[AlW9Mo3O40]5-电子性质的密度泛函理论研究，东北师大学报（自然科学版），2004年
200. Synthesis,crystal structure and spectroscopic studies of a supramolecular compound [Cu(IDA)(phen)(H2O)].4H2O built from p-p interactions and hydrogen bonds，TRANSIT METAL CHEM，2004年
201. 巴比妥酸-3,4-C60吡咯衍生物的电子光谱及二阶非线性光学性质的理论研究，ACTA CHIM SINICA，2004年
202. A novel mixed-valence tin-oxygen cluster containing six peripheral ferrocene units，ANGEW CHEM INT EDIT，2004年
203. 卤素取代螺旋共轭化合物的电子光谱和二阶非线性光学性质的理论研究，东北师大学报（自然科学版），2004年
204. Crystal and Electronic Structure of a Protonated Imidazole Diphosphopentamolybdenum(VI) Polyoxometalate: (C4H7N2)4[HP2Mo5O23]?H3O?4.5H2O，J COORD CHEM，2004年
205. 杂多酸催化合成淀粉聚醚多元醇及其反应中间体稳定性，分子科学学报，2003年
206. 二维电荷转移型水杨醛缩乙二胺类双席夫碱及其Zn(II)配合物的电子光谱及非线性光学性质的DFT理论研究，CHEM J CHINESE U，2003年
207. Spin coupling properties for the diradicals of 2,2 -bipyridine and its derivatives，Synth. Met. ，2003年
208. Ab initio research on third-order nonlinear optical properties of linear complexes [M(I)(PH3)2]+(M=Cu, Ag, Au)，SYNTHETIC MET，2003年
209. 淀粉系高吸水性树脂反应中间体稳定性及反应活性的量子化学研究，高等学校化学学报，2003年
210. 淀粉系高吸水性树脂反应中间体稳定性及反应活性的量子化学研究，CHEM J CHINESE U，2003年
211. Electronic structures and nonlinear optical properties of XAuPH3，Chin. Sci. Bull. ，2003年
212. MeO-取代苯二胺类双希夫碱的二阶非线性光学性质的理论研究，分子科学学报，2002年
213. XAuPH3(X=H,F,Cl,Br,I,CN,CH3)的电子结构和非线性光学性质，科学通报（中），2002年
214. 聚并苯和聚并吡啶类化合物非线性光学性质及其分子材料设计，高等学校化学学报，2002年
215. 淀粉接枝共聚高级水性树脂的合成及其性质研究，东北师大学报（自然），2002年
216. THEORETICAL STUDY ON STRUCTURE AND NONLINEAR OPTICAL PROPERTIES OF N,N-BISPHENYL DIAMINE SCHIFF BASE Ni(II) complexes，科学与技术合成金属国际会议（上海），2002年
专利：
用玉米粉直接生产生物可降解高吸水性树脂的一步合成方法 2005-11-23